Crystallography Open Database

Information card for entry 4108301

Preview

Coordinates	4108301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H68 Br N4 O15 Pd S2
Calculated formula	C32 H68 Br N4 O15 Pd S2
Title of publication	Charge-Density-Wave to Mott-Hubbard Phase Transition in Quasi-One-Dimensional Bromo-Bridged Pd Compounds
Authors of publication	Shinya Takaishi; Mitsuhito Takamura; Takashi Kajiwara; Masahiro Yamashita; Muneaki Iwata; Hiroyuki Matsuzaki; Hiroshi Okamoto; Hisaaki Tanaka; Shin-ichi Kuroda; Hiroyuki Nishikawa; Hiroki Oshio; Kenichi Kato; Masaki Takata
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12080 - 12084
a	7.8326 ± 0.0018 Å
b	5.2167 ± 0.0012 Å
c	28.043 ± 0.006 Å
α	90°
β	97.071 ± 0.005°
γ	90°
Cell volume	1137.1 ± 0.4 Å³
Cell temperature	162 ± 2 K
Ambient diffraction temperature	423 ± 2 K
Number of distinct elements	7
Space group number	3
Hermann-Mauguin space group symbol	P 1 2 1
Hall space group symbol	P 2y
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178829 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/83.	4108301.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108301.cif
56654	2012-05-14	cif/ Adding structures of 4108301 via cif-deposit CGI script.	4108301.cif